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#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
MAN-b-D MAN 'beta_D_mannose ' D-pyranose 24 12 .
#
data_comp_MAN-b-D
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.partial_charge
MAN-b-D C1 C CH1 0.000
MAN-b-D H1 H HCH1 0.000
MAN-b-D O1 O OH1 0.000
MAN-b-D HO1 H HOH1 0.000
MAN-b-D C2 C CH1 0.000
MAN-b-D H2 H HCH1 0.000
MAN-b-D O2 O OH1 0.000
MAN-b-D HO2 H HOH1 0.000
MAN-b-D C3 C CH1 0.000
MAN-b-D H3 H HCH1 0.000
MAN-b-D O3 O OH1 0.000
MAN-b-D HO3 H HOH1 0.000
MAN-b-D C4 C CH1 0.000
MAN-b-D H4 H HCH1 0.000
MAN-b-D O4 O OH1 0.000
MAN-b-D HO4 H HOH1 0.000
MAN-b-D C5 C CH1 0.000
MAN-b-D H5 H HCH1 0.000
MAN-b-D C6 C CH2 0.000
MAN-b-D H61 H HCH2 0.000
MAN-b-D H62 H HCH2 0.000
MAN-b-D O6 O OH1 0.000
MAN-b-D HO6 H HOH1 0.000
MAN-b-D O5 O O2 0.000
loop_
_chem_comp_tree.comp_id
_chem_comp_tree.atom_id
_chem_comp_tree.atom_back
_chem_comp_tree.atom_forward
_chem_comp_tree.connect_type
MAN-b-D C1 n/a C2 START
MAN-b-D H1 C1 . .
MAN-b-D O1 C1 HO1 .
MAN-b-D HO1 O1 . .
MAN-b-D C2 C1 C3 .
MAN-b-D H2 C2 . .
MAN-b-D O2 C2 HO2 .
MAN-b-D HO2 O2 . .
MAN-b-D C3 C2 C4 .
MAN-b-D H3 C3 . .
MAN-b-D O3 C3 HO3 .
MAN-b-D HO3 O3 . .
MAN-b-D C4 C3 C5 .
MAN-b-D H4 C4 . .
MAN-b-D O4 C4 HO4 .
MAN-b-D HO4 O4 . .
MAN-b-D C5 C4 O5 .
MAN-b-D H5 C5 . .
MAN-b-D C6 C5 O6 .
MAN-b-D H61 C6 . .
MAN-b-D H62 C6 . .
MAN-b-D O6 C6 HO6 .
MAN-b-D HO6 O6 . .
MAN-b-D O5 C5 . END
MAN-b-D O5 C1 . ADD
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
MAN-b-D O1 C1 single 1.410 0.020
MAN-b-D C2 C1 single 1.524 0.020
MAN-b-D O2 C2 single 1.410 0.020
MAN-b-D C3 C2 single 1.524 0.020
MAN-b-D O3 C3 single 1.410 0.020
MAN-b-D C4 C3 single 1.524 0.020
MAN-b-D O4 C4 single 1.410 0.020
MAN-b-D C5 C4 single 1.524 0.020
MAN-b-D C6 C5 single 1.524 0.020
MAN-b-D O6 C6 single 1.410 0.020
MAN-b-D O5 C5 single 1.410 0.020
MAN-b-D H1 C1 single 1.090 0.020
MAN-b-D HO1 O1 single 0.980 0.020
MAN-b-D H2 C2 single 1.090 0.020
MAN-b-D HO2 O2 single 0.980 0.020
MAN-b-D H3 C3 single 1.090 0.020
MAN-b-D HO3 O3 single 0.980 0.020
MAN-b-D H4 C4 single 1.090 0.020
MAN-b-D HO4 O4 single 0.980 0.020
MAN-b-D H5 C5 single 1.090 0.020
MAN-b-D H61 C6 single 1.090 0.020
MAN-b-D H62 C6 single 1.090 0.020
MAN-b-D HO6 O6 single 0.980 0.020
MAN-b-D C1 O5 single 1.410 0.020
loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
MAN-b-D H1 C1 O1 109.470 3.000
MAN-b-D O1 C1 C2 109.470 3.000
MAN-b-D H1 C1 O5 109.470 3.000
MAN-b-D H1 C1 C2 109.470 3.000
MAN-b-D C2 C1 O5 109.470 3.000
MAN-b-D O1 C1 O5 109.470 3.000
MAN-b-D C1 O1 HO1 109.470 3.000
MAN-b-D C1 C2 H2 108.340 3.000
MAN-b-D C1 C2 O2 109.470 3.000
MAN-b-D C1 C2 C3 111.000 3.000
MAN-b-D H2 C2 O2 109.470 3.000
MAN-b-D O2 C2 C3 109.470 3.000
MAN-b-D C2 O2 HO2 109.470 3.000
MAN-b-D C2 C3 H3 108.340 3.000
MAN-b-D C2 C3 O3 109.470 3.000
MAN-b-D C2 C3 C4 111.000 3.000
MAN-b-D H3 C3 O3 109.470 3.000
MAN-b-D O3 C3 C4 109.470 3.000
MAN-b-D C3 O3 HO3 109.470 3.000
MAN-b-D C3 C4 H4 108.340 3.000
MAN-b-D C3 C4 O4 109.470 3.000
MAN-b-D C3 C4 C5 111.000 3.000
MAN-b-D H4 C4 O4 109.470 3.000
MAN-b-D O4 C4 C5 109.470 3.000
MAN-b-D C4 O4 HO4 109.470 3.000
MAN-b-D C4 C5 H5 108.340 3.000
MAN-b-D C4 C5 C6 111.000 3.000
MAN-b-D C4 C5 O5 109.470 3.000
MAN-b-D H5 C5 C6 108.340 3.000
MAN-b-D C6 C5 O5 109.470 3.000
MAN-b-D C5 C6 H61 109.470 3.000
MAN-b-D C5 C6 H62 109.470 3.000
MAN-b-D C5 C6 O6 109.470 3.000
MAN-b-D H61 C6 H62 107.900 3.000
MAN-b-D H62 C6 O6 109.470 3.000
MAN-b-D C6 O6 HO6 109.470 3.000
MAN-b-D C5 O5 C1 111.800 3.000
loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
MAN-b-D var_1 C1 C2 O2 HO2 0.000 20.000 1
MAN-b-D var_2 C1 C2 C3 C4 -55.214 20.000 3
MAN-b-D var_3 C2 C3 O3 HO3 0.000 20.000 1
MAN-b-D var_4 C2 C3 C4 C5 57.978 20.000 3
MAN-b-D var_5 C3 C4 O4 HO4 0.000 20.000 1
MAN-b-D var_6 C3 C4 C5 O5 -60.478 20.000 3
MAN-b-D var_7 C4 C5 C6 O6 -172.061 20.000 3
MAN-b-D var_8 C5 C6 O6 HO6 0.000 20.000 1
MAN-b-D var_9 C4 C5 O5 C1 64.923 20.000 3
MAN-b-D var_10 C2 C1 O1 HO1 0.000 20.000 1
MAN-b-D var_11 C5 O5 C1 C2 -64.923 20.000 3
MAN-b-D var_12 O5 C1 C2 C3 64.923 20.000 3
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
MAN-b-D chir_01 C5 C4 O5 C6 positiv
MAN-b-D chir_02 C4 C3 O4 C5 positiv
MAN-b-D chir_03 C3 C2 O3 C4 negativ
MAN-b-D chir_04 C2 C1 O2 C3 negativ
MAN-b-D chir_05 C1 O1 O5 C2 positiv
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